This award will enable an international collaboration for software development in computational chemistry between San Diego Supercomputer Center and University of California San Diego in the US and University of Cambridge and University of Edinburgh in the United Kingdom. This international collaboration arose from a joint NSF/EPSRC workshop on Software Development for Grand Challenges in the Chemical Sciences held in Oxford, United Kingdom in June 2011. This award will provide travel for students, postdocs and software developers between the involved sites as well as project planning meetings. The project will develop adaptive Quantum Mechanical/Molecular Mechanical (QM/MM) simulation capabilities and incorporate them into the molecular dynamics software package AMBER. Outcomes of this award will include software for computational chemistry and improved international collaboration in support of sustainable software for science and engineering.
This was a joint award with the UK's EPSRC to US PI Walker and UK PI Csanyi together with Prof. B. Leimkuhler to provide international travel funds to establish an international collaboration with the aim of developing initial contacts for a follow up joint NSF / EPSRC program on Grand Challenges in the Chemical Sciences. This pilot funding was partly used to enable researchers in the San Diego and Cambridge groups to connect and share the key QM/MM and AMBER codes and familiarize themselves with each other’s software technologies and algorithms. In addition to exchange of personnel, the communication channels such as teleconferencing facilities that are required for a successful collaboration were set up and successfully tested. For the coordination of the collaborative software development the decentralized revision control system Git was used to set up repositories at SDSC. Most notably, however, the pilot travel grant was used to implement special new thermostat controls into the AMBER software framework. These non-equilibrium thermostats were developed by Leimkuhler et al. and can adaptively remove heat arising from driving perturbations, such as those arising from the force mixing dynamics that are used in the adaptive QM/MM models that the UCSD and Cambridge University teams are working on. The project allowed the establishment of what will hopefully prove a long term productive international collaboration between UCSD and Cambridge University. In addition it provided training for two postdocs for a total of 8 weeks (expenses only) to work at the San Diego Supercomputer Center at UCSD with the US PI. This provided the postdocs with the opportunity to familiarize themselves with the AMBER MD software package, learn parallel programming and some GPU programming as well gain experience in working on a large scale software project. It also provided the two postdocs with experience of the US research environment.
